Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates

摘要

We present a new algorithm for carrying out large-curvature tunneling (LCT) calculations. The new algorithm, called interpolated LCT (or ILCT) is based on interpolation by splines under tension. It is tested on five hydrogen-atom transfer reactions. We find that the cost of LCT calculations can be reduced by more than an order of magnitude.